Electronic structure of partially fluorinated graphene: The impact of adsorption patterns and dynamic stability

Chemical Physics Letters(2022)

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摘要
•Adsorption and electronic properties of partially fluorinated graphene are studied using DFT and hybrid functionals.•Experimentally relevant adsorption configurations of fluorine are ascertained by considering the both thermodynamic and dynamic (phonon) stabilities.•Overall, band gap increases as fluorine concentration is enhanced.•Transport properties of graphene can be tuned via fluorination.
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关键词
Partially fluorinated graphene,Density functional theory,Dynamical stability,Band structure
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